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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-168.415967
Energy at 298.15K
HF Energy	-168.415967
Nuclear repulsion energy	60.580595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3547	3412	275.30	24.35	0.26	0.42
2	Σ	2390	2299	362.17	25.67	0.13	0.23
3	Σ	1355	1304	113.00	19.00	0.29	0.45
4	Π	585	563	0.33	0.63	0.75	0.86
4	Π	585	563	0.33	0.63	0.75	0.86
5	Π	159	153	87.79	2.50	0.75	0.86
5	Π	159	153	87.79	2.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.178
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.1922	2.3569	3.4259
N2	1.1922		1.1647	2.2337
C3	2.3569	1.1647		1.0690
H4	3.4259	2.2337	1.0690

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-168.415969
Energy at 298.15K	-168.416433
HF Energy	-168.415969
Nuclear repulsion energy	60.582406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3411	275.48
2	A'	2391	2299	362.37
3	A'	1356	1304	112.90
4	A'	585	563	0.37
5	A'	169	162	87.74
6	A"	555	534	6.40

Atom	x (Å)	y (Å)
O1	-0.002	-1.178
N2	0.000	0.014
C3	0.002	1.179
H4	0.005	2.248

	O1	N2	C3	H4
O1		1.1921	2.3568	3.4260
N2	1.1921		1.1647	2.2340
C3	2.3568	1.1647		1.0692
H4	3.4260	2.2340	1.0692

Number	Element	Mulliken
1	O	-0.292
2	N	0.209
3	C	-0.040
4	H	0.123

	x	y	z	Total
	0.000	0.000	-2.925	2.925
CHELPG
AIM
ESP

<r²>	34.216
(<r²>)^1/2	5.849

Number	Element	Mulliken
1	O	-0.292
2	N	0.210
3	C	-0.040
4	H	0.123